prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H19NO4S2 — CID 70430704

About prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70430704) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 70430704
• Molecular Formula: C18H19NO4S2
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.08
• IUPAC Name: prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(SCc2ccccc2)S[C@@H]2[C@H](C(C)O)C(=O)N12
• InChI: InChI=1S/C18H19NO4S2/c1-3-9-23-17(22)14-18(24-10-12-7-5-4-6-8-12)25-16-13(11(2)20)15(21)19(14)16/h3-8,11,13,16,20H,1,9-10H2,2H3/t11?,13-,16-/m1/s1
• InChIKey: SDCTZDWBXIFZKE-ZUZSALNQSA-N
• XLogP: 2.73
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70430704) is prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(SCc2ccccc2)S[C@@H]2[C@H](C(C)O)C(=O)N12.

What is the InChIKey of prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SDCTZDWBXIFZKE-ZUZSALNQSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-3-9-23-17(22)14-18(24-10-12-7-5-4-6-8-12)25-16-13(11(2)20)15(21)19(14)16/h3-8,11,13,16,20H,1,9-10H2,2H3/t11?,13-,16-/m1/s1.

What are the key properties of prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70430704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).